tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate

C16H29F3N2O2 — CID 103841350

IUPACtert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-4-5-8-13(12)20-10-6-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyHBUAIHLULUOOFK-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate

tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate (PubChem CID 103841350) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate
PubChem CID103841350
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCCC1NCCCC(F)(F)F
InChIInChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-4-5-8-13(12)20-10-6-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22)
InChIKeyHBUAIHLULUOOFK-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate
CID 2756045
1,1-Dimethylethyl N-((4-aminocyclohexyl)methyl)carbamate
CID 21882540
tert-butyl N-[3-(aminomethyl)cyclohexyl]carbamate
CID 22713997
(3-Trifluoromethyl-piperidin-4-YL)-carbamic acid tert-butyl ester
CID 53414531
rac-tert-butyl N-{[(1r,4r)-4-(methylamino)cyclohexyl]methyl}carbamate
CID 58962901
tert-Butyl ((1R,2S)-2-(aminomethyl)cyclohexyl)carbamate
CID 68007523
tert-butyl N-[(3-aminocyclohexyl)methyl]carbamate
CID 69202622
tert-butyl N-(2-(aminomethyl)cyclohexyl)carbamate
CID 69840624
[4beta-(Trifluoromethyl)cyclohexane-1beta-yl]carbamic acid tert-butyl ester
CID 60872775
tert-butyl N-((2-aminocyclohexyl)methyl)carbamate
CID 50986498
rac-tert-butyl N-{[(1R,2R)-2-aminocyclohexyl]methyl}carbamate
CID 52421365
rac-tert-butyl N-(((2R,3R)-2-(trifluoromethyl)piperidin-3-yl)methyl)carbamate
CID 122163409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate (CID 103841350) is tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCCC1NCCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate?
The InChIKey is HBUAIHLULUOOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-15(2,3)23-14(22)21-11-12-7-4-5-8-13(12)20-10-6-9-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate?
tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate has a molecular weight of 338.41 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4,4,4-trifluorobutylamino)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 103841350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).